2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide

C29H27N3O6S — CID 126166024

About 2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide

2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide (PubChem CID 126166024) has the molecular formula C29H27N3O6S and a molecular weight of 545.62 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
• PubChem CID: 126166024
• Molecular Formula: C29H27N3O6S
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.16
• IUPAC Name: 2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)ccc1OCC(=O)Nc1cccc(C)c1
• InChI: InChI=1S/C29H27N3O6S/c1-18-7-6-9-21(13-18)30-27(34)17-38-23-12-11-20(14-24(23)37-3)15-25-28(35)32(29(36)39-25)16-26(33)31-22-10-5-4-8-19(22)2/h4-15H,16-17H2,1-3H3,(H,30,34)(H,31,33)/b25-15+
• InChIKey: WWNOMIWOLLJKRM-MFKUBSTISA-N
• XLogP: 5.00
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide (CID 126166024) is 2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide is COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)ccc1OCC(=O)Nc1cccc(C)c1.

What is the InChIKey of 2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide?

The InChIKey is WWNOMIWOLLJKRM-MFKUBSTISA-N. The full InChI is InChI=1S/C29H27N3O6S/c1-18-7-6-9-21(13-18)30-27(34)17-38-23-12-11-20(14-24(23)37-3)15-25-28(35)32(29(36)39-25)16-26(33)31-22-10-5-4-8-19(22)2/h4-15H,16-17H2,1-3H3,(H,30,34)(H,31,33)/b25-15+.

What are the key properties of 2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide?

2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 545.62 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126166024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).